N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C50H51Cl3F3N7O — CID 145323404

About N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323404) has the molecular formula C50H51Cl3F3N7O and a molecular weight of 929.36 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• PubChem CID: 145323404
• Molecular Formula: C50H51Cl3F3N7O
• Molecular Weight: 929.36 g/mol
• Exact Mass: 927.32
• IUPAC Name: N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1
• InChI: InChI=1S/C50H51Cl3F3N7O/c1-33(49(17-21-57-22-18-49)60-27-37-7-4-19-59-48(37)36-6-2-8-38(51)25-36)58-20-5-23-61-31-43(35-12-14-41(15-13-35)64-50(54,55)56)42-24-34(11-16-47(42)61)28-62-29-40-26-39(62)30-63(40)32-44-45(52)9-3-10-46(44)53/h2-4,6-16,19,24-25,31,39-40,57-58,60H,1,5,17-18,20-23,26-30,32H2
• InChIKey: ZERRXQJMUWWEBK-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 69.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.36
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The IUPAC name of N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323404) is N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

What is the SMILES notation for N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The canonical SMILES for N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1.

What is the InChIKey of N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The InChIKey is ZERRXQJMUWWEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51Cl3F3N7O/c1-33(49(17-21-57-22-18-49)60-27-37-7-4-19-59-48(37)36-6-2-8-38(51)25-36)58-20-5-23-61-31-43(35-12-14-41(15-13-35)64-50(54,55)56)42-24-34(11-16-47(42)61)28-62-29-40-26-39(62)30-63(40)32-44-45(52)9-3-10-46(44)53/h2-4,6-16,19,24-25,31,39-40,57-58,60H,1,5,17-18,20-23,26-30,32H2.

What are the key properties of N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine has a molecular weight of 929.36 g/mol, XLogP of 11.09, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-chlorophenyl)-3-pyridinyl]methyl]-4-[1-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 145323404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).